ID: ALA3765624

Max Phase: Preclinical

Molecular Formula: C13H15ClN4OS

Molecular Weight: 274.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1.Cl

Standard InChI:  InChI=1S/C13H14N4OS.ClH/c1-18-10-4-2-9(3-5-10)12-7-6-11(19-12)8-16-17-13(14)15;/h2-8H,1H3,(H4,14,15,17);1H/b16-8+;

Standard InChI Key:  CDRYLKMWZRBGHM-OHGISNTKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 274.35

Molecular Weight (Monoisotopic): 274.0888

AlogP: 2.24

#Rotatable Bonds: 4

Polar Surface Area: 83.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 2.37

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -1.39

References

1. Ajdačić V, Senerovic L, Vranić M, Pekmezovic M, Arsic-Arsnijevic V, Veselinovic A, Veselinovic J, Šolaja BA, Nikodinovic-Runic J, Opsenica IM..  (2016)  Synthesis and evaluation of thiophene-based guanylhydrazones (iminoguanidines) efficient against panel of voriconazole-resistant fungal isolates.,  24  (6): [PMID:26867487] [10.1016/j.bmc.2016.01.058]

Source

Source(1):

• Scientific Literature